2-(2-chloropropanamido)thiophene-3-carboxamide

• ChemBase ID: 251743
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: c1(c(C(=O)N)ccs1)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1sccc1C(=O)N
• InChI: InChI=1S/C8H9ClN2O2S/c1-4(9)7(13)11-8-5(6(10)12)2-3-14-8/h2-4H,1H3,(H2,10,12)(H,11,13)
• InChIKey: SUSBMDAZHNHZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropropanamido)thiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-chloropropanamido)thiophene-3-carboxamide
• Synonyms: 2-[(2-chloropropanoyl)amino]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD08262826
• PubChem SID: 164307653
• PubChem CID: 16227000

CALCULATED PROPERTIES

• Acid pKa: 10.0402975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7641306
• LogD (pH = 7.4): 1.7631991
• Log P: 1.7641425
• Molar Refractivity: 55.5122 cm^3
• Polarizability: 20.565979 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%